[2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl] acetate

C15H18N2O2 — CID 658211

IUPAC[2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl] acetate
SMILESCC(=O)OC(Cn1nc(C)cc1C)c1ccccc1
InChIInChI=1S/C15H18N2O2/c1-11-9-12(2)17(16-11)10-15(19-13(3)18)14-7-5-4-6-8-14/h4-9,15H,10H2,1-3H3
InChIKeyHGGDJDHWOMRVBP-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.80
Rot. Bonds4

About [2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl] acetate

[2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl] acetate (PubChem CID 658211) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is [2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl] acetate.

Molecular Properties

Compound Name[2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl] acetate
PubChem CID658211
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name[2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl] acetate
SMILESCC(=O)OC(Cn1nc(C)cc1C)c1ccccc1
InChIInChI=1S/C15H18N2O2/c1-11-9-12(2)17(16-11)10-15(19-13(3)18)14-7-5-4-6-8-14/h4-9,15H,10H2,1-3H3
InChIKeyHGGDJDHWOMRVBP-UHFFFAOYSA-N
XLogP2.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 132412
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Ethyl 1-(2-cyanoethyl)-3-phenylpyrazole-5-carboxylate
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2-(3,5-dimethyl-1H-pyrazol-1-yl)cyclohexyl benzoate
CID 660944
methyl 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzenecarboxylate
CID 1485771
Ethyl 1-methyl-3-phenyl-1H-pyrazole-5-carboxylate
CID 4166529
1-Benzyloxy-3-(3,5-dimethyl-pyrazol-1-yl)-propan-2-ol
CID 653117
(E)-2-(benzyloxy)-N-((1,5-dimethyl-1H-pyrazol-4-yl)methylene)ethanamine
CID 659658
CID 2999794
CID 2999794
(2-Benzyloxy-ethyl)-(1,3-dimethyl-1H-pyrazol-4-ylmethylene)-amine
CID 3131814
[2-(3,5-Dimethylpyrazol-1-yl)cyclohexyl] 3-phenylpropanoate
CID 4418252

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl] acetate?
The IUPAC name of [2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl] acetate (CID 658211) is [2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl] acetate.
What is the SMILES notation for [2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl] acetate?
The canonical SMILES for [2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl] acetate is CC(=O)OC(Cn1nc(C)cc1C)c1ccccc1.
What is the InChIKey of [2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl] acetate?
The InChIKey is HGGDJDHWOMRVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11-9-12(2)17(16-11)10-15(19-13(3)18)14-7-5-4-6-8-14/h4-9,15H,10H2,1-3H3.
What are the key properties of [2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl] acetate?
[2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl] acetate has a molecular weight of 258.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl] acetate is sourced from PubChem (CID 658211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).